Crystallography Open Database

Information card for entry 4101772

Preview

Coordinates	4101772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H64 Br4 F6 P2 Pd2
Calculated formula	C38 H64 Br4 F6 P2 Pd2
Title of publication	Ligandless, Anionic, Arylpalladium Halide Intermediates in the Heck Reaction
Authors of publication	Brad P. Carrow; John. F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	79 - 81
a	10.6562 ± 0.0004 Å
b	9.0426 ± 0.0004 Å
c	25.5092 ± 0.0011 Å
α	90°
β	95.246 ± 0.002°
γ	90°
Cell volume	2447.76 ± 0.18 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.092
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4101772.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101772.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101772.cif
24590	2011-09-06	../uploads/cif-deposit/cod/cif Adding structures of 4101772 via cif-deposit CGI script.	4101772.cif